[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

C21H30N5OS+ — CID 7414456

IUPAC[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)[C@@H]2CCCN(c3nc(Cc4ccccc4)ns3)C2)CC1
InChIInChI=1S/C21H29N5OS/c1-2-24-11-13-25(14-12-24)20(27)18-9-6-10-26(16-18)21-22-19(23-28-21)15-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3/p+1/t18-/m1/s1
InChIKeyJMJRCIOZOKAXJQ-GOSISDBHSA-O
MW400.57 g/mol
LogP1.09
Rot. Bonds5

About [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 7414456) has the molecular formula C21H30N5OS+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID7414456
Molecular FormulaC21H30N5OS+
Molecular Weight400.57 g/mol
Exact Mass400.22
IUPAC Name[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)[C@@H]2CCCN(c3nc(Cc4ccccc4)ns3)C2)CC1
InChIInChI=1S/C21H29N5OS/c1-2-24-11-13-25(14-12-24)20(27)18-9-6-10-26(16-18)21-22-19(23-28-21)15-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3/p+1/t18-/m1/s1
InChIKeyJMJRCIOZOKAXJQ-GOSISDBHSA-O
XLogP1.09
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 3478297
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 4011502
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-propylpiperidine-3-carboxamide
CID 4552243
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[(2S)-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 7397492
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-pentylpiperidine-3-carboxamide
CID 7499362
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 3975297
1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3615969

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 7414456) is [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is CC[NH+]1CCN(C(=O)[C@@H]2CCCN(c3nc(Cc4ccccc4)ns3)C2)CC1.
What is the InChIKey of [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is JMJRCIOZOKAXJQ-GOSISDBHSA-O. The full InChI is InChI=1S/C21H29N5OS/c1-2-24-11-13-25(14-12-24)20(27)18-9-6-10-26(16-18)21-22-19(23-28-21)15-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3/p+1/t18-/m1/s1.
What are the key properties of [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 400.57 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7414456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).